(3S,4R)-4-iodo-1,3,4-trimethylpiperidine

C8H16IN — CID 131969702

IUPAC(3S,4R)-4-iodo-1,3,4-trimethylpiperidine
SMILESC[C@H]1CN(C)CC[C@@]1(C)I
InChIInChI=1S/C8H16IN/c1-7-6-10(3)5-4-8(7,2)9/h7H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyMSLMHAQNMPUHJK-JGVFFNPUSA-N
MW253.13 g/mol
LogP2.15
Rot. Bonds

About (3S,4R)-4-iodo-1,3,4-trimethylpiperidine

(3S,4R)-4-iodo-1,3,4-trimethylpiperidine (PubChem CID 131969702) has the molecular formula C8H16IN and a molecular weight of 253.13 g/mol. Its IUPAC name is (3S,4R)-4-iodo-1,3,4-trimethylpiperidine.

Molecular Properties

Compound Name(3S,4R)-4-iodo-1,3,4-trimethylpiperidine
PubChem CID131969702
Molecular FormulaC8H16IN
Molecular Weight253.13 g/mol
Exact Mass253.03
IUPAC Name(3S,4R)-4-iodo-1,3,4-trimethylpiperidine
SMILESC[C@H]1CN(C)CC[C@@]1(C)I
InChIInChI=1S/C8H16IN/c1-7-6-10(3)5-4-8(7,2)9/h7H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyMSLMHAQNMPUHJK-JGVFFNPUSA-N
XLogP2.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethane;4-fluoro-1,3,4-trimethylazepane
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1,3,4,4,5-pentamethylpiperidine
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4-(2,2-dimethylpropoxy)-1,3,4-trimethylpiperidine
CID 71162904
4-iodo-3,4,5-trimethyl-1-(1-methylpyrrolidin-3-yl)piperidine
CID 167226853
(4S)-1,3,3,4-tetramethylpyrrolidine
CID 168820541
4-(1-aminopropan-2-yl)-1,3-dimethylpiperidin-4-ol
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(8S)-6,8-dimethyl-6-azaspiro[2.6]nonane
CID 166891491
(6S)-6,8-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 176666943
6,8-dimethyl-2,8-diazaspiro[4.5]decane-1,3-dione
CID 131071152
3-(1-hydroxyethyl)-1,4-dimethylpiperidin-4-ol
CID 130123561
(1,4,4-trimethylpiperidin-3-yl)methanol
CID 117025806
6,9-dimethyl-6-azaspiro[2.6]nonane
CID 156876388

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-iodo-1,3,4-trimethylpiperidine?
The IUPAC name of (3S,4R)-4-iodo-1,3,4-trimethylpiperidine (CID 131969702) is (3S,4R)-4-iodo-1,3,4-trimethylpiperidine.
What is the SMILES notation for (3S,4R)-4-iodo-1,3,4-trimethylpiperidine?
The canonical SMILES for (3S,4R)-4-iodo-1,3,4-trimethylpiperidine is C[C@H]1CN(C)CC[C@@]1(C)I.
What is the InChIKey of (3S,4R)-4-iodo-1,3,4-trimethylpiperidine?
The InChIKey is MSLMHAQNMPUHJK-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H16IN/c1-7-6-10(3)5-4-8(7,2)9/h7H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (3S,4R)-4-iodo-1,3,4-trimethylpiperidine?
(3S,4R)-4-iodo-1,3,4-trimethylpiperidine has a molecular weight of 253.13 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-iodo-1,3,4-trimethylpiperidine is sourced from PubChem (CID 131969702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).